5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate

C13H19F5O4 — CID 91738425

IUPAC5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5O4/c1-8(2)9(3)22-11(20)6-4-5-10(19)21-7-12(14,15)13(16,17)18/h8-9H,4-7H2,1-3H3
InChIKeyQTRYUFBYUAGPRU-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.49
Rot. Bonds8

About 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate

5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (PubChem CID 91738425) has the molecular formula C13H19F5O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
PubChem CID91738425
Molecular FormulaC13H19F5O4
Molecular Weight334.28 g/mol
Exact Mass334.12
IUPAC Name5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5O4/c1-8(2)9(3)22-11(20)6-4-5-10(19)21-7-12(14,15)13(16,17)18/h8-9H,4-7H2,1-3H3
InChIKeyQTRYUFBYUAGPRU-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl hexafluoroglutarate
CID 9874
Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3-methyl-5-methoxypentyl ester
CID 91692289
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methyl-5-methoxypentyl ester
CID 91692301
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methyl-5-methoxypentyl ester
CID 91692302
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693653
Glutaric acid, 2,2,3,3-tetrafluoropropyl 2,4,4-trimethylpentyl ester
CID 91693670
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethylpentyl ester
CID 91693709
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbutyl ester
CID 91695589
Glutaric acid, 2,2,3,3,4,4,4-heptafluorobutyl hexyl ester
CID 91709490
Glutaric acid, 2,2,3,3,4,4,4-heptafluorobutyl propyl ester
CID 91709507
Glutaric acid, butyl 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91709508

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (CID 91738425) is 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The InChIKey is QTRYUFBYUAGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5O4/c1-8(2)9(3)22-11(20)6-4-5-10(19)21-7-12(14,15)13(16,17)18/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate has a molecular weight of 334.28 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is sourced from PubChem (CID 91738425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).